Information card for entry 1551341

Structure parameters

• Formula: C127 H128 Cl0 N20 O24
• Calculated formula: C127 H128 N20 O24
• SMILES: C(=O)(Nc1cccc2c1nc(C(=O)Nc1cccc3c1nc(C(=O)NNC(=O)c1c(OCC(C)C)cc(C(=O)NNC(=O)c4cc(OCC(C)C)c5c(n4)c(NC(=O)c4nc6c(NC(=O)c7cc(c8cccc(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10N(=O)=O)c8n7)O)cccc6c(OCC(C)C)c4)ccc5)c(c1)OCC(C)C)cc3OCC(C)C)cc2OCC(C)C)c1cc(c2c(n1)c(NC(=O)c1nc3c(c(OCC(C)C)c1)cccc3N(=O)=O)ccc2)O.Cc1ccccc1
• Title of publication: Designing cooperatively folded abiotic uni- and multimolecular helix bundles
• Authors of publication: Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 51 - 57
• a: 17.041 ± 0.003 Å
• b: 52.198 ± 0.01 Å
• c: 14.911 ± 0.003 Å
• α: 90°
• β: 106.91 ± 0.03°
• γ: 90°
• Cell volume: 12690 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2592
• Residual factor for significantly intense reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No